ethyl 5-bromo-4-methylpyrimidine-2-carboxylate

C8H9BrN2O2 — CID 118138174

IUPACethyl 5-bromo-4-methylpyrimidine-2-carboxylate
SMILESCCOC(=O)c1ncc(Br)c(C)n1
InChIInChI=1S/C8H9BrN2O2/c1-3-13-8(12)7-10-4-6(9)5(2)11-7/h4H,3H2,1-2H3
InChIKeyLPGBRWZYBAAZPR-UHFFFAOYSA-N
MW245.08 g/mol
LogP1.72
Rot. Bonds2

About ethyl 5-bromo-4-methylpyrimidine-2-carboxylate

ethyl 5-bromo-4-methylpyrimidine-2-carboxylate (PubChem CID 118138174) has the molecular formula C8H9BrN2O2 and a molecular weight of 245.08 g/mol. Its IUPAC name is ethyl 5-bromo-4-methylpyrimidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-bromo-4-methylpyrimidine-2-carboxylate
PubChem CID118138174
Molecular FormulaC8H9BrN2O2
Molecular Weight245.08 g/mol
Exact Mass243.98
IUPAC Nameethyl 5-bromo-4-methylpyrimidine-2-carboxylate
SMILESCCOC(=O)c1ncc(Br)c(C)n1
InChIInChI=1S/C8H9BrN2O2/c1-3-13-8(12)7-10-4-6(9)5(2)11-7/h4H,3H2,1-2H3
InChIKeyLPGBRWZYBAAZPR-UHFFFAOYSA-N
XLogP1.72
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.08
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromo-4-methylpyrimidine-2-carboxylate?
The IUPAC name of ethyl 5-bromo-4-methylpyrimidine-2-carboxylate (CID 118138174) is ethyl 5-bromo-4-methylpyrimidine-2-carboxylate.
What is the SMILES notation for ethyl 5-bromo-4-methylpyrimidine-2-carboxylate?
The canonical SMILES for ethyl 5-bromo-4-methylpyrimidine-2-carboxylate is CCOC(=O)c1ncc(Br)c(C)n1.
What is the InChIKey of ethyl 5-bromo-4-methylpyrimidine-2-carboxylate?
The InChIKey is LPGBRWZYBAAZPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrN2O2/c1-3-13-8(12)7-10-4-6(9)5(2)11-7/h4H,3H2,1-2H3.
What are the key properties of ethyl 5-bromo-4-methylpyrimidine-2-carboxylate?
ethyl 5-bromo-4-methylpyrimidine-2-carboxylate has a molecular weight of 245.08 g/mol, XLogP of 1.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-bromo-4-methylpyrimidine-2-carboxylate is sourced from PubChem (CID 118138174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).